4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid

C17H14ClNO3 — CID 175604390

IUPAC4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid
SMILESCOc1ccc(NC(C#Cc2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C17H14ClNO3/c1-22-14-9-7-13(8-10-14)19-16(17(20)21)11-6-12-4-2-3-5-15(12)18/h2-5,7-10,16,19H,1H3,(H,20,21)
InChIKeyNRSOMFDPNFLRHT-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.27
Rot. Bonds4

About 4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid

4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid (PubChem CID 175604390) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid
PubChem CID175604390
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid
SMILESCOc1ccc(NC(C#Cc2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C17H14ClNO3/c1-22-14-9-7-13(8-10-14)19-16(17(20)21)11-6-12-4-2-3-5-15(12)18/h2-5,7-10,16,19H,1H3,(H,20,21)
InChIKeyNRSOMFDPNFLRHT-UHFFFAOYSA-N
XLogP3.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid?
The IUPAC name of 4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid (CID 175604390) is 4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid?
The canonical SMILES for 4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid is COc1ccc(NC(C#Cc2ccccc2Cl)C(=O)O)cc1.
What is the InChIKey of 4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid?
The InChIKey is NRSOMFDPNFLRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-22-14-9-7-13(8-10-14)19-16(17(20)21)11-6-12-4-2-3-5-15(12)18/h2-5,7-10,16,19H,1H3,(H,20,21).
What are the key properties of 4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid?
4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid has a molecular weight of 315.76 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-(4-methoxyanilino)but-3-ynoic acid is sourced from PubChem (CID 175604390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).